update

test/macrocycles_core.ipynb

@@ -0,0 +1,88 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "{'H': 1, 'F': 1, 'Cl': 1, 'Br': 1, 'I': 1, 'B': 3, 'B+1': 2, 'B-1': 4, 'O': 2, 'O+1': 3, 'O-1': 1, 'N': 3, 'N+1': 4, 'N-1': 2, 'C': 4, 'C+1': 5, 'C-1': 3, 'P': 5, 'P+1': 6, 'P-1': 4, 'S': 6, 'S+1': 7, 'S-1': 5, '?': 8}\n"
+     ]
+    }
+   ],
+   "source": [
+    "import selfies as sf\n",
+    "\n",
+    "# 获取默认的语义约束字典\n",
+    "constraints = sf.get_preset_constraints(\"default\")\n",
+    "print(constraints)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import selfies as sf\n",
+    "new_constraints = sf.get_preset_constraints(\"default\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "sf.set_semantic_constraints(new_constraints)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "smiles_dataset = [\"COC\", \"FCF\", \"O=O\", \"O=Cc1ccccc1\"]\n",
+    "selfies_dataset = list(map(sf.encoder, smiles_dataset))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "alphabet = sf.get_alphabet_from_selfies(selfies_dataset)\n",
+    "alphabet.add(\"[nop]\")\n",
+    "\n",
+    "alphabet = list(sorted(alphabet))\n",
+    "alphabet"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "frage",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.16"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}